GENERAL INFO

Title: 000230724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.493442891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6305 1.0915 -1.1958 3.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4428 -124.1066 -121.2266 -7.2178 5.2591 3.4212

JOB |

Energies

Energy Value Units
SCF Done: -953.493408362 Eh
Zero-point correction 0.304282 Eh
Thermal correction to Energy 0.324493 Eh
Thermal correction to Enthalpy 0.325437 Eh
Thermal correction to Gibbs Free Energy 0.252053 Eh
Sum of electronic and zero-point Energies -953.189126 Eh
Sum of electronic and thermal Energies -953.168916 Eh
Sum of electronic and thermal Enthalpies -953.167972 Eh
Sum of electronic and thermal Free Energies -953.241355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6766 -1.2950 0.7785 3.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1797 -125.2861 -119.2445 9.9719 -3.2290 1.6459

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